MMsINC Database Search


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MMsINC code: MMs02155074

Type: Neutral
Formula: C₂₃H₂₅N₃OS

SMILES:

S=C(Nc1nc(ccc1OCc1cc(ccc1C)C)C)NCc1ccccc1

InChI:

InChI=1/C23H25N3OS/c1-16-9-10-17(2)20(13-16)15-27-21-12-11-18(3)25-22(21)26-23(28)24-14-19-7-5-4-6-8-19/h4-13H,14-15H2,1-3H3,(H2,24,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.038 kcal/mol

Physical Properties
Molecular Weight: 391.539 g/mol	logS: -6.54536	SlogP: 5.60526	Reactive groups: 0

Topological Properties
Globularity: 0.0352584	Sterimol/B1: 2.41059	Sterimol/B2: 3.60041	Sterimol/B3: 3.63714
Sterimol/B4: 12.3765	Sterimol/L: 17.2588

Surface and Volume Properties
Accessible surface: 711.613	Positive charged surface: 421.996	Negative charged surface: 289.617	Volume: 394.75
Hydrophobic surface: 619.27	Hydrophilic surface: 92.343

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.